[gmx-developers] Extra force field term

[David van der Spoel]

rohit gole wrote:
> Hi all,
> We are looking at the interaction of the protein with gold using water as a solvent. We are using OPLS forcefield of the gromacs, with LJ 
> potential for defining the interaction between the protein atoms with the gold atoms. But we want to add an extra forcefield term.
> 
> Please throw some light on how to integrate en extra term with the existing  forcefield term.

please give more info on the term. are you aware of the wall potentials 
(LJ 9-3 or 10-4 potentials) present in the development code?
> 
> Thanks,
> Rohit Gole
> IIT Kanpur
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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